REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3htd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.770 176.300 -0.883 0.000 1.140 1 M CA 0.000 54.751 55.300 -0.914 0.000 0.988 1 M CB 0.000 31.555 32.600 -1.741 0.000 1.302 2 N N -0.059 118.211 118.700 -0.717 0.000 3.106 2 N HA 0.535 5.274 4.740 -0.002 0.000 0.253 2 N C 0.061 175.425 175.510 -0.244 0.000 1.506 2 N CA -0.850 52.011 53.050 -0.316 0.000 0.876 2 N CB 0.721 39.171 38.487 -0.062 0.000 1.452 2 N HN 0.444 nan 8.380 nan 0.000 0.542 3 I N -0.348 120.186 120.570 -0.060 0.000 2.264 3 I HA 0.009 4.178 4.170 -0.002 0.000 0.248 3 I C 1.073 177.032 176.117 -0.263 0.000 1.111 3 I CA 1.387 62.588 61.300 -0.165 0.000 1.382 3 I CB -0.526 37.328 38.000 -0.244 0.000 1.060 3 I HN 0.596 nan 8.210 nan 0.000 0.418 4 F N 0.902 120.772 119.950 -0.134 0.000 2.113 4 F HA -0.143 4.381 4.527 -0.004 0.000 0.297 4 F C 2.510 178.358 175.800 0.081 0.000 1.103 4 F CA 1.733 59.707 58.000 -0.043 0.000 1.248 4 F CB -0.743 38.210 39.000 -0.078 0.000 0.999 4 F HN 0.095 nan 8.300 nan 0.000 0.475 5 E N -0.162 120.101 120.200 0.105 0.000 2.110 5 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 5 E C 2.211 178.752 176.600 -0.098 0.000 0.988 5 E CA 1.189 57.578 56.400 -0.019 0.000 0.804 5 E CB -0.258 29.358 29.700 -0.141 0.000 0.745 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.637 120.097 119.600 -0.234 0.000 2.077 6 M HA -0.170 4.309 4.480 -0.002 0.000 0.261 6 M C 2.142 178.353 176.300 -0.149 0.000 1.070 6 M CA 1.494 56.569 55.300 -0.375 0.000 1.125 6 M CB -0.001 32.316 32.600 -0.472 0.000 1.339 6 M HN 0.123 nan 8.290 nan 0.000 0.409 7 L N -0.207 120.962 121.223 -0.090 0.000 2.141 7 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 7 L C 2.603 179.425 176.870 -0.080 0.000 1.094 7 L CA 0.900 55.692 54.840 -0.081 0.000 0.763 7 L CB -0.571 41.383 42.059 -0.176 0.000 0.908 7 L HN 0.328 nan 8.230 nan 0.000 0.437 8 R N 0.913 121.398 120.500 -0.025 0.000 2.096 8 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 8 R C 1.993 178.258 176.300 -0.057 0.000 1.127 8 R CA 1.679 57.701 56.100 -0.130 0.000 0.968 8 R CB -0.579 29.697 30.300 -0.039 0.000 0.861 8 R HN 0.273 nan 8.270 nan 0.000 0.440 9 I N 0.469 121.048 120.570 0.015 0.000 2.179 9 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 9 I C 1.431 177.596 176.117 0.080 0.000 1.088 9 I CA 1.652 62.994 61.300 0.071 0.000 1.357 9 I CB -0.297 37.815 38.000 0.187 0.000 1.051 9 I HN 0.193 nan 8.210 nan 0.000 0.409 10 D N 0.237 120.705 120.400 0.114 0.000 2.183 10 D HA -0.113 4.526 4.640 -0.002 0.000 0.203 10 D C 2.040 178.388 176.300 0.079 0.000 0.969 10 D CA 0.991 55.066 54.000 0.125 0.000 0.842 10 D CB -0.029 40.880 40.800 0.182 0.000 0.957 10 D HN 0.326 nan 8.370 nan 0.000 0.484 11 E N -0.026 120.192 120.200 0.029 0.000 2.389 11 E HA 0.222 4.571 4.350 -0.002 0.000 0.199 11 E C 1.327 177.928 176.600 0.003 0.000 0.978 11 E CA 0.395 56.825 56.400 0.052 0.000 0.912 11 E CB 0.780 30.508 29.700 0.046 0.000 0.907 11 E HN 0.174 nan 8.360 nan 0.000 0.494 12 G N 1.673 110.440 108.800 -0.054 0.000 2.750 12 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.228 12 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.228 12 G C -0.870 173.962 174.900 -0.113 0.000 1.367 12 G CA -0.078 44.970 45.100 -0.087 0.000 0.871 12 G HN 0.193 nan 8.290 nan 0.000 0.560 13 L N -0.128 121.027 121.223 -0.114 0.000 2.482 13 L HA 0.851 5.190 4.340 -0.002 0.000 0.269 13 L C -0.155 176.658 176.870 -0.095 0.000 0.967 13 L CA -0.621 54.166 54.840 -0.088 0.000 0.851 13 L CB 1.647 43.660 42.059 -0.076 0.000 1.242 13 L HN 0.806 nan 8.230 nan 0.000 0.404 14 R N 5.236 125.697 120.500 -0.065 0.000 2.575 14 R HA 0.508 4.847 4.340 -0.002 0.000 0.293 14 R C 0.039 176.387 176.300 0.080 0.000 0.983 14 R CA -0.720 55.342 56.100 -0.064 0.000 0.887 14 R CB 1.994 32.109 30.300 -0.307 0.000 1.184 14 R HN 0.709 nan 8.270 nan 0.000 0.445 15 L N 1.400 122.659 121.223 0.059 0.000 2.567 15 L HA 0.200 4.539 4.340 -0.002 0.000 0.225 15 L C 0.191 177.117 176.870 0.095 0.000 1.119 15 L CA 0.754 55.638 54.840 0.073 0.000 0.871 15 L CB -0.026 42.056 42.059 0.039 0.000 1.036 15 L HN 0.341 nan 8.230 nan 0.000 0.459 16 K N 0.530 121.003 120.400 0.122 0.000 2.208 16 K HA 0.476 4.795 4.320 -0.002 0.000 0.247 16 K C -0.323 176.407 176.600 0.216 0.000 0.953 16 K CA -0.921 55.443 56.287 0.128 0.000 0.837 16 K CB 2.575 35.133 32.500 0.097 0.000 1.131 16 K HN -0.114 nan 8.250 nan 0.000 0.431 17 I N 3.380 124.043 120.570 0.155 0.000 2.826 17 I HA -0.137 4.032 4.170 -0.002 0.000 0.295 17 I C -0.170 176.108 176.117 0.268 0.000 1.213 17 I CA 0.567 61.961 61.300 0.157 0.000 1.436 17 I CB -0.356 37.675 38.000 0.053 0.000 1.348 17 I HN 0.555 nan 8.210 nan 0.000 0.570 18 Y N 4.252 124.652 120.300 0.167 0.000 2.638 18 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 18 Y C -1.080 174.918 175.900 0.163 0.000 1.084 18 Y CA -1.589 56.600 58.100 0.148 0.000 1.068 18 Y CB 0.943 39.455 38.460 0.087 0.000 1.294 18 Y HN 0.249 nan 8.280 nan 0.000 0.480 19 K N 2.378 122.877 120.400 0.164 0.000 2.183 19 K HA 0.192 4.511 4.320 -0.002 0.000 0.274 19 K C -0.817 175.834 176.600 0.086 0.000 1.009 19 K CA -0.817 55.449 56.287 -0.034 0.000 0.888 19 K CB 0.975 33.405 32.500 -0.117 0.000 1.078 19 K HN 0.818 nan 8.250 nan 0.000 0.459 20 D N 0.810 121.195 120.400 -0.025 0.000 2.356 20 D HA -0.092 4.547 4.640 -0.002 0.000 0.258 20 D C 1.155 177.476 176.300 0.034 0.000 1.279 20 D CA -0.131 53.925 54.000 0.095 0.000 1.016 20 D CB 0.016 40.857 40.800 0.068 0.000 1.107 20 D HN 0.564 nan 8.370 nan 0.000 0.544 21 T N -3.309 111.275 114.554 0.050 0.000 2.929 21 T HA -0.120 4.229 4.350 -0.002 0.000 0.271 21 T C 1.039 175.690 174.700 -0.082 0.000 1.085 21 T CA 0.831 62.934 62.100 0.005 0.000 1.125 21 T CB -0.219 68.671 68.868 0.037 0.000 0.874 21 T HN 0.381 nan 8.240 nan 0.000 0.494 22 E N 0.862 120.961 120.200 -0.168 0.000 2.474 22 E HA 0.262 4.610 4.350 -0.002 0.000 0.195 22 E C 1.555 177.759 176.600 -0.659 0.000 1.039 22 E CA 0.497 56.662 56.400 -0.392 0.000 0.881 22 E CB 0.144 29.569 29.700 -0.458 0.000 0.970 22 E HN 0.735 nan 8.360 nan 0.000 0.486 23 G N 1.146 109.688 108.800 -0.429 0.000 2.141 23 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.242 23 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.242 23 G C -0.107 174.546 174.900 -0.413 0.000 0.982 23 G CA -0.028 44.840 45.100 -0.387 0.000 0.662 23 G HN 0.308 nan 8.290 nan 0.000 0.527 24 Y N -0.436 119.743 120.300 -0.200 0.000 2.323 24 Y HA 0.551 5.099 4.550 -0.002 0.000 0.331 24 Y C 0.989 176.729 175.900 -0.266 0.000 1.092 24 Y CA -1.474 56.482 58.100 -0.240 0.000 1.150 24 Y CB 0.806 39.189 38.460 -0.128 0.000 1.200 24 Y HN 0.179 nan 8.280 nan 0.000 0.472 25 Y N 2.041 122.381 120.300 0.067 0.000 2.717 25 Y HA 0.108 4.656 4.550 -0.002 0.000 0.330 25 Y C 0.548 176.360 175.900 -0.148 0.000 1.217 25 Y CA 0.485 58.549 58.100 -0.059 0.000 1.506 25 Y CB 0.371 38.816 38.460 -0.026 0.000 1.268 25 Y HN 0.538 nan 8.280 nan 0.000 0.561 26 T N 4.604 119.060 114.554 -0.164 0.000 2.843 26 T HA 0.653 5.002 4.350 -0.002 0.000 0.302 26 T C -1.314 173.142 174.700 -0.405 0.000 1.232 26 T CA -0.721 61.159 62.100 -0.367 0.000 1.009 26 T CB 2.012 70.496 68.868 -0.639 0.000 1.254 26 T HN 0.544 nan 8.240 nan 0.000 0.504 27 I N -0.265 120.255 120.570 -0.082 0.000 3.093 27 I HA 0.586 4.755 4.170 -0.002 0.000 0.308 27 I C 0.587 176.892 176.117 0.314 0.000 1.303 27 I CA 0.344 61.752 61.300 0.179 0.000 0.975 27 I CB 1.680 39.771 38.000 0.151 0.000 1.286 27 I HN 0.924 nan 8.210 nan 0.000 0.459 28 G N 4.481 113.469 108.800 0.312 0.000 2.536 28 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.280 28 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.280 28 G C -0.100 174.907 174.900 0.178 0.000 1.152 28 G CA 0.312 45.531 45.100 0.198 0.000 0.970 28 G HN 0.729 nan 8.290 nan 0.000 0.549 29 I N 2.706 123.331 120.570 0.092 0.000 2.325 29 I HA 0.471 4.640 4.170 -0.002 0.000 0.285 29 I C 1.409 177.638 176.117 0.187 0.000 1.128 29 I CA 0.666 61.919 61.300 -0.078 0.000 1.261 29 I CB 0.147 37.736 38.000 -0.686 0.000 1.529 29 I HN 1.789 nan 8.210 nan 0.000 0.557 30 G N 2.693 111.690 108.800 0.327 0.000 2.249 30 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.273 30 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.273 30 G C 0.147 175.224 174.900 0.295 0.000 1.036 30 G CA 0.045 45.380 45.100 0.392 0.000 0.824 30 G HN 0.763 nan 8.290 nan 0.000 0.504 31 H N -0.333 118.842 119.070 0.174 0.000 3.004 31 H HA 0.498 5.053 4.556 -0.002 0.000 0.267 31 H C 0.697 176.022 175.328 -0.006 0.000 1.165 31 H CA -0.818 55.277 56.048 0.078 0.000 1.450 31 H CB 0.358 30.182 29.762 0.103 0.000 1.488 31 H HN 0.344 nan 8.280 nan 0.000 0.478 32 L N 5.809 126.775 121.223 -0.427 0.000 2.462 32 L HA 0.041 4.380 4.340 -0.002 0.000 0.272 32 L C -0.051 176.590 176.870 -0.382 0.000 1.166 32 L CA 0.521 55.169 54.840 -0.320 0.000 0.880 32 L CB 0.194 42.093 42.059 -0.266 0.000 1.142 32 L HN 0.863 nan 8.230 nan 0.000 0.473 33 L N 3.091 124.231 121.223 -0.138 0.000 2.200 33 L HA 0.233 4.572 4.340 -0.002 0.000 0.200 33 L C 0.835 177.677 176.870 -0.047 0.000 1.072 33 L CA 0.802 55.621 54.840 -0.035 0.000 0.787 33 L CB -0.075 42.017 42.059 0.054 0.000 0.957 33 L HN 0.799 nan 8.230 nan 0.000 0.459 34 T N -2.000 112.533 114.554 -0.036 0.000 2.827 34 T HA 0.185 4.534 4.350 -0.002 0.000 0.328 34 T C -0.502 174.121 174.700 -0.128 0.000 1.598 34 T CA -0.657 61.404 62.100 -0.065 0.000 1.043 34 T CB 1.439 70.309 68.868 0.004 0.000 1.447 34 T HN -0.011 nan 8.240 nan 0.000 0.491 35 K N 1.032 121.265 120.400 -0.279 0.000 2.404 35 K HA 0.202 4.521 4.320 -0.002 0.000 0.194 35 K C 0.842 177.370 176.600 -0.120 0.000 1.023 35 K CA -0.077 55.894 56.287 -0.525 0.000 1.094 35 K CB 0.328 32.309 32.500 -0.865 0.000 0.841 35 K HN 0.447 nan 8.250 nan 0.000 0.523 36 S N 2.510 118.203 115.700 -0.012 0.000 2.537 36 S HA 0.061 4.529 4.470 -0.002 0.000 0.286 36 S C -1.500 173.209 174.600 0.181 0.000 1.299 36 S CA -1.326 56.918 58.200 0.073 0.000 1.067 36 S CB 0.658 63.896 63.200 0.064 0.000 0.864 36 S HN 0.059 nan 8.310 nan 0.000 0.494 37 P HA 0.061 nan 4.420 nan 0.000 0.242 37 P C -0.198 177.290 177.300 0.312 0.000 1.197 37 P CA 0.183 63.400 63.100 0.195 0.000 0.765 37 P CB -0.121 31.643 31.700 0.106 0.000 0.936 38 D N 0.636 121.171 120.400 0.225 0.000 2.339 38 D HA 0.026 4.664 4.640 -0.002 0.000 0.241 38 D C 1.136 177.457 176.300 0.035 0.000 1.183 38 D CA -0.414 53.662 54.000 0.127 0.000 0.859 38 D CB 0.689 41.524 40.800 0.058 0.000 1.067 38 D HN -0.203 nan 8.370 nan 0.000 0.484 39 L N 5.346 126.511 121.223 -0.098 0.000 2.079 39 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 39 L C 1.524 178.222 176.870 -0.287 0.000 1.081 39 L CA 1.618 56.164 54.840 -0.490 0.000 0.752 39 L CB -0.523 41.316 42.059 -0.367 0.000 0.896 39 L HN 0.398 nan 8.230 nan 0.000 0.433 40 N N 0.076 118.696 118.700 -0.134 0.000 2.166 40 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 40 N C 1.827 177.292 175.510 -0.075 0.000 1.019 40 N CA 1.481 54.478 53.050 -0.088 0.000 0.856 40 N CB -0.367 38.093 38.487 -0.046 0.000 0.993 40 N HN 0.527 nan 8.380 nan 0.000 0.426 41 A N 1.020 123.805 122.820 -0.057 0.000 1.930 41 A HA 0.055 4.374 4.320 -0.002 0.000 0.217 41 A C 2.379 179.937 177.584 -0.045 0.000 1.175 41 A CA 1.756 53.773 52.037 -0.032 0.000 0.627 41 A CB -0.666 18.332 19.000 -0.002 0.000 0.815 41 A HN 0.312 nan 8.150 nan 0.000 0.443 42 A N -0.109 122.654 122.820 -0.095 0.000 1.902 42 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 42 A C 2.102 179.631 177.584 -0.092 0.000 1.181 42 A CA 1.792 53.767 52.037 -0.103 0.000 0.623 42 A CB -0.412 18.423 19.000 -0.276 0.000 0.818 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 K N -0.078 120.248 120.400 -0.123 0.000 2.097 43 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 43 K C 2.366 178.942 176.600 -0.040 0.000 1.049 43 K CA 1.459 57.700 56.287 -0.077 0.000 0.933 43 K CB -0.177 32.274 32.500 -0.083 0.000 0.717 43 K HN 0.422 nan 8.250 nan 0.000 0.442 44 S N 1.076 116.754 115.700 -0.037 0.000 2.356 44 S HA -0.125 4.344 4.470 -0.002 0.000 0.223 44 S C 1.706 176.302 174.600 -0.007 0.000 1.032 44 S CA 1.122 59.311 58.200 -0.019 0.000 1.005 44 S CB -0.140 63.049 63.200 -0.018 0.000 0.867 44 S HN 0.261 nan 8.310 nan 0.000 0.449 45 E N 1.032 121.230 120.200 -0.003 0.000 2.085 45 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 45 E C 2.109 178.732 176.600 0.037 0.000 0.994 45 E CA 0.635 57.047 56.400 0.020 0.000 0.801 45 E CB -0.568 29.146 29.700 0.024 0.000 0.743 45 E HN 0.348 nan 8.360 nan 0.000 0.453 46 L N 1.932 123.171 121.223 0.027 0.000 1.994 46 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 46 L C 1.550 178.425 176.870 0.009 0.000 1.071 46 L CA 2.010 56.867 54.840 0.028 0.000 0.745 46 L CB -0.610 41.459 42.059 0.016 0.000 0.892 46 L HN -0.086 nan 8.230 nan 0.000 0.431 47 D N -0.360 120.041 120.400 0.001 0.000 2.149 47 D HA -0.237 4.402 4.640 -0.002 0.000 0.198 47 D C 2.144 178.444 176.300 -0.000 0.000 0.990 47 D CA 1.480 55.479 54.000 -0.002 0.000 0.839 47 D CB -0.121 40.676 40.800 -0.006 0.000 0.948 47 D HN 0.421 nan 8.370 nan 0.000 0.460 48 K N 0.544 120.947 120.400 0.004 0.000 2.057 48 K HA -0.062 4.257 4.320 -0.002 0.000 0.207 48 K C 1.956 178.561 176.600 0.008 0.000 1.049 48 K CA 1.262 57.553 56.287 0.007 0.000 0.931 48 K CB -0.014 32.493 32.500 0.011 0.000 0.714 48 K HN 0.038 nan 8.250 nan 0.000 0.440 49 A N 0.889 123.716 122.820 0.011 0.000 1.929 49 A HA -0.058 4.260 4.320 -0.002 0.000 0.216 49 A C 1.923 179.489 177.584 -0.031 0.000 1.176 49 A CA 1.052 53.085 52.037 -0.007 0.000 0.628 49 A CB -0.256 18.735 19.000 -0.016 0.000 0.816 49 A HN 0.292 nan 8.150 nan 0.000 0.444 50 I N -1.616 118.939 120.570 -0.026 0.000 3.035 50 I HA 0.114 4.283 4.170 -0.002 0.000 0.271 50 I C 1.781 177.891 176.117 -0.012 0.000 1.190 50 I CA 1.403 62.689 61.300 -0.023 0.000 1.472 50 I CB -1.297 36.692 38.000 -0.019 0.000 1.116 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.804 111.600 108.800 -0.007 0.000 2.132 51 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.228 51 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.228 51 G C 0.321 175.219 174.900 -0.003 0.000 1.000 51 G CA 0.414 45.511 45.100 -0.004 0.000 0.693 51 G HN 0.598 nan 8.290 nan 0.000 0.515 52 R N -2.200 118.298 120.500 -0.004 0.000 2.733 52 R HA 0.553 4.892 4.340 -0.002 0.000 0.272 52 R C -1.168 175.130 176.300 -0.003 0.000 1.029 52 R CA -1.101 54.997 56.100 -0.003 0.000 0.888 52 R CB 0.205 30.504 30.300 -0.002 0.000 1.251 52 R HN -0.031 nan 8.270 nan 0.000 0.464 53 N N 0.213 118.911 118.700 -0.003 0.000 2.402 53 N HA 0.163 4.901 4.740 -0.002 0.000 0.259 53 N C -0.218 175.290 175.510 -0.003 0.000 1.167 53 N CA -0.268 52.780 53.050 -0.004 0.000 0.949 53 N CB 0.631 39.116 38.487 -0.005 0.000 1.212 53 N HN 0.517 nan 8.380 nan 0.000 0.493 54 C N 0.649 119.947 119.300 -0.004 0.000 2.634 54 C HA 0.169 4.627 4.460 -0.002 0.000 0.268 54 C C 0.582 175.572 174.990 -0.001 0.000 1.322 54 C CA -0.480 58.538 59.018 -0.000 0.000 1.737 54 C CB -1.087 26.654 27.740 0.002 0.000 1.976 54 C HN 0.739 nan 8.230 nan 0.000 0.547 55 N N 0.678 119.374 118.700 -0.006 0.000 2.714 55 N HA -0.195 4.544 4.740 -0.002 0.000 0.252 55 N C 0.980 176.486 175.510 -0.006 0.000 1.014 55 N CA 1.225 54.269 53.050 -0.009 0.000 0.735 55 N CB -1.262 37.222 38.487 -0.005 0.000 0.924 55 N HN 0.885 nan 8.380 nan 0.000 0.540 56 G N -2.574 106.221 108.800 -0.008 0.000 2.162 56 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.260 56 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.260 56 G C -0.067 174.846 174.900 0.023 0.000 0.976 56 G CA 0.424 45.522 45.100 -0.002 0.000 0.655 56 G HN 0.513 nan 8.290 nan 0.000 0.533 57 V N 1.583 121.510 119.914 0.022 0.000 2.760 57 V HA 0.782 4.901 4.120 -0.002 0.000 0.309 57 V C 0.394 176.504 176.094 0.026 0.000 1.077 57 V CA -0.415 61.904 62.300 0.031 0.000 0.910 57 V CB 1.975 33.813 31.823 0.024 0.000 1.008 57 V HN 0.756 nan 8.190 nan 0.000 0.424 58 I N 0.831 121.421 120.570 0.034 0.000 3.206 58 I HA 0.904 5.073 4.170 -0.002 0.000 0.313 58 I C 0.214 176.347 176.117 0.026 0.000 1.103 58 I CA -0.648 60.668 61.300 0.026 0.000 0.985 58 I CB 2.554 40.571 38.000 0.028 0.000 1.240 58 I HN 0.659 nan 8.210 nan 0.000 0.464 59 T N -1.253 113.313 114.554 0.020 0.000 2.881 59 T HA 0.307 4.656 4.350 -0.002 0.000 0.278 59 T C 0.754 175.467 174.700 0.022 0.000 0.982 59 T CA -0.520 61.590 62.100 0.018 0.000 0.989 59 T CB 1.842 70.718 68.868 0.012 0.000 1.058 59 T HN 0.896 nan 8.240 nan 0.000 0.529 60 K N 0.155 120.567 120.400 0.019 0.000 2.063 60 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 60 K C 1.428 178.046 176.600 0.029 0.000 1.048 60 K CA 1.902 58.201 56.287 0.021 0.000 0.928 60 K CB -0.363 32.145 32.500 0.012 0.000 0.713 60 K HN 0.611 nan 8.250 nan 0.000 0.442 61 D N 0.753 121.166 120.400 0.022 0.000 2.123 61 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 61 D C 1.721 178.040 176.300 0.032 0.000 0.992 61 D CA 1.290 55.305 54.000 0.024 0.000 0.833 61 D CB -0.098 40.710 40.800 0.013 0.000 0.954 61 D HN 0.381 nan 8.370 nan 0.000 0.455 62 E N 0.399 120.614 120.200 0.025 0.000 2.077 62 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 62 E C 2.111 178.732 176.600 0.035 0.000 0.989 62 E CA 1.004 57.417 56.400 0.021 0.000 0.800 62 E CB -0.071 29.635 29.700 0.010 0.000 0.746 62 E HN 0.210 nan 8.360 nan 0.000 0.452 63 A N 1.410 124.259 122.820 0.048 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 63 A C 1.920 179.586 177.584 0.137 0.000 1.181 63 A CA 1.653 53.735 52.037 0.075 0.000 0.627 63 A CB -0.449 18.589 19.000 0.062 0.000 0.818 63 A HN 0.178 nan 8.150 nan 0.000 0.445 64 E N -0.678 119.603 120.200 0.135 0.000 2.150 64 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 64 E C 2.063 178.790 176.600 0.210 0.000 0.985 64 E CA 1.200 57.731 56.400 0.218 0.000 0.814 64 E CB -0.090 29.695 29.700 0.141 0.000 0.752 64 E HN 0.676 nan 8.360 nan 0.000 0.466 65 K N 1.076 121.548 120.400 0.119 0.000 2.025 65 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 65 K C 2.104 178.769 176.600 0.108 0.000 1.049 65 K CA 0.864 57.204 56.287 0.087 0.000 0.933 65 K CB -0.011 32.513 32.500 0.040 0.000 0.714 65 K HN 0.066 nan 8.250 nan 0.000 0.438 66 L N 0.275 121.551 121.223 0.088 0.000 2.042 66 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 66 L C 2.476 179.508 176.870 0.270 0.000 1.076 66 L CA 1.011 55.887 54.840 0.059 0.000 0.749 66 L CB -0.562 41.408 42.059 -0.148 0.000 0.893 66 L HN 0.221 nan 8.230 nan 0.000 0.432 67 F N 1.514 121.565 119.950 0.168 0.000 2.095 67 F HA -0.258 4.268 4.527 -0.003 0.000 0.298 67 F C 2.508 178.489 175.800 0.301 0.000 1.104 67 F CA 1.690 59.851 58.000 0.268 0.000 1.232 67 F CB -0.630 38.514 39.000 0.239 0.000 0.987 67 F HN 0.123 nan 8.300 nan 0.000 0.475 68 N N 0.557 119.403 118.700 0.243 0.000 2.120 68 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 68 N C 1.847 177.435 175.510 0.130 0.000 1.024 68 N CA 1.690 54.853 53.050 0.189 0.000 0.852 68 N CB -0.346 38.218 38.487 0.128 0.000 1.003 68 N HN 0.521 nan 8.380 nan 0.000 0.424 69 Q N -0.145 119.732 119.800 0.129 0.000 2.084 69 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 69 Q C 1.225 177.294 176.000 0.115 0.000 0.978 69 Q CA 1.390 57.254 55.803 0.101 0.000 0.844 69 Q CB -0.051 28.739 28.738 0.087 0.000 0.898 69 Q HN 0.394 nan 8.270 nan 0.000 0.426 70 D N -0.108 120.407 120.400 0.191 0.000 2.117 70 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 70 D C 2.018 178.437 176.300 0.198 0.000 0.982 70 D CA 0.832 54.959 54.000 0.212 0.000 0.828 70 D CB -0.159 40.863 40.800 0.369 0.000 0.967 70 D HN 0.031 nan 8.370 nan 0.000 0.464 71 V N 1.443 121.437 119.914 0.133 0.000 2.295 71 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 71 V C 1.855 177.916 176.094 -0.055 0.000 1.049 71 V CA 1.818 64.073 62.300 -0.074 0.000 1.024 71 V CB -0.466 30.983 31.823 -0.623 0.000 0.648 71 V HN 0.039 nan 8.190 nan 0.000 0.447 72 D N 0.547 120.937 120.400 -0.017 0.000 2.104 72 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 72 D C 2.203 178.500 176.300 -0.006 0.000 0.994 72 D CA 1.769 55.771 54.000 0.002 0.000 0.830 72 D CB -0.483 40.338 40.800 0.035 0.000 0.959 72 D HN 0.422 nan 8.370 nan 0.000 0.452 73 A N 0.650 123.475 122.820 0.009 0.000 1.972 73 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 73 A C 2.253 179.819 177.584 -0.029 0.000 1.169 73 A CA 2.139 54.172 52.037 -0.007 0.000 0.635 73 A CB -0.745 18.256 19.000 0.002 0.000 0.810 73 A HN 0.237 nan 8.150 nan 0.000 0.446 74 A N -0.447 122.364 122.820 -0.016 0.000 1.877 74 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 74 A C 2.230 179.765 177.584 -0.083 0.000 1.186 74 A CA 1.849 53.869 52.037 -0.027 0.000 0.620 74 A CB -0.970 18.064 19.000 0.057 0.000 0.822 74 A HN 0.411 nan 8.150 nan 0.000 0.443 75 V N 0.261 120.119 119.914 -0.093 0.000 2.295 75 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 75 V C 2.695 178.681 176.094 -0.179 0.000 1.049 75 V CA 1.995 64.190 62.300 -0.175 0.000 1.024 75 V CB -0.860 30.897 31.823 -0.109 0.000 0.648 75 V HN 0.434 nan 8.190 nan 0.000 0.447 76 R N 0.661 121.101 120.500 -0.099 0.000 2.120 76 R HA -0.084 4.254 4.340 -0.002 0.000 0.234 76 R C 2.430 178.678 176.300 -0.086 0.000 1.123 76 R CA 1.444 57.498 56.100 -0.077 0.000 0.975 76 R CB -1.394 28.881 30.300 -0.041 0.000 0.866 76 R HN 0.585 nan 8.270 nan 0.000 0.446 77 G N 1.149 109.897 108.800 -0.087 0.000 2.421 77 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 77 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 77 G C 1.646 176.483 174.900 -0.104 0.000 1.171 77 G CA 0.503 45.554 45.100 -0.081 0.000 0.775 77 G HN 0.226 nan 8.290 nan 0.000 0.543 78 I N 0.513 120.986 120.570 -0.162 0.000 2.151 78 I HA -0.192 3.977 4.170 -0.002 0.000 0.243 78 I C 2.685 178.693 176.117 -0.182 0.000 1.080 78 I CA 0.896 62.071 61.300 -0.209 0.000 1.339 78 I CB -0.179 37.575 38.000 -0.409 0.000 1.039 78 I HN 0.130 nan 8.210 nan 0.000 0.409 79 L N 0.476 121.582 121.223 -0.195 0.000 2.201 79 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 79 L C 2.412 179.250 176.870 -0.053 0.000 1.105 79 L CA 1.107 55.881 54.840 -0.110 0.000 0.775 79 L CB -0.512 41.494 42.059 -0.089 0.000 0.913 79 L HN 0.388 nan 8.230 nan 0.000 0.440 80 R N -0.966 119.502 120.500 -0.055 0.000 2.334 80 R HA 0.078 4.417 4.340 -0.002 0.000 0.216 80 R C 0.589 176.872 176.300 -0.027 0.000 0.905 80 R CA -0.133 55.948 56.100 -0.032 0.000 1.064 80 R CB -0.242 30.041 30.300 -0.028 0.000 1.046 80 R HN 0.087 nan 8.270 nan 0.000 0.508 81 N N 1.273 119.952 118.700 -0.034 0.000 2.439 81 N HA 0.145 4.884 4.740 -0.002 0.000 0.249 81 N C 0.430 175.935 175.510 -0.008 0.000 1.003 81 N CA 0.078 53.114 53.050 -0.023 0.000 0.942 81 N CB 1.802 40.271 38.487 -0.031 0.000 1.115 81 N HN 0.260 nan 8.380 nan 0.000 0.505 82 A N 4.454 127.273 122.820 -0.002 0.000 2.019 82 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 82 A C 1.911 179.502 177.584 0.013 0.000 1.164 82 A CA 1.340 53.381 52.037 0.006 0.000 0.644 82 A CB -0.027 18.975 19.000 0.005 0.000 0.805 82 A HN 0.747 nan 8.150 nan 0.000 0.449 83 K N -0.749 119.658 120.400 0.011 0.000 2.186 83 K HA 0.196 4.515 4.320 -0.002 0.000 0.202 83 K C 1.579 178.195 176.600 0.028 0.000 1.052 83 K CA 0.803 57.101 56.287 0.018 0.000 0.965 83 K CB -0.095 32.415 32.500 0.016 0.000 0.746 83 K HN 0.457 nan 8.250 nan 0.000 0.457 84 L N 0.545 121.782 121.223 0.024 0.000 2.253 84 L HA 0.035 4.374 4.340 -0.002 0.000 0.205 84 L C 2.442 179.358 176.870 0.077 0.000 1.078 84 L CA 0.520 55.384 54.840 0.040 0.000 0.805 84 L CB -0.260 41.803 42.059 0.006 0.000 0.963 84 L HN 0.076 nan 8.230 nan 0.000 0.459 85 K N 1.121 121.552 120.400 0.052 0.000 2.009 85 K HA -0.164 4.155 4.320 -0.002 0.000 0.210 85 K C -0.523 176.157 176.600 0.133 0.000 1.049 85 K CA 1.707 58.046 56.287 0.086 0.000 0.929 85 K CB -0.812 31.714 32.500 0.044 0.000 0.714 85 K HN 0.156 nan 8.250 nan 0.000 0.440 86 P HA -0.116 nan 4.420 nan 0.000 0.217 86 P C 1.563 178.917 177.300 0.090 0.000 1.150 86 P CA 1.070 64.216 63.100 0.077 0.000 0.832 86 P CB -0.040 31.689 31.700 0.047 0.000 0.787 87 V N -0.890 119.085 119.914 0.102 0.000 2.307 87 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 87 V C 2.605 178.791 176.094 0.153 0.000 1.045 87 V CA 1.650 64.013 62.300 0.106 0.000 1.024 87 V CB -1.612 30.267 31.823 0.093 0.000 0.651 87 V HN -0.033 nan 8.190 nan 0.000 0.449 88 Y N 1.658 121.994 120.300 0.060 0.000 2.128 88 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 88 Y C 2.334 178.271 175.900 0.062 0.000 1.154 88 Y CA 2.217 60.358 58.100 0.068 0.000 1.149 88 Y CB -0.336 38.153 38.460 0.047 0.000 0.976 88 Y HN 0.289 nan 8.280 nan 0.000 0.505 89 D N -0.819 119.671 120.400 0.151 0.000 2.264 89 D HA -0.138 4.501 4.640 -0.002 0.000 0.208 89 D C 2.375 178.676 176.300 0.002 0.000 0.966 89 D CA 1.355 55.386 54.000 0.052 0.000 0.864 89 D CB -0.375 40.491 40.800 0.111 0.000 0.933 89 D HN 0.497 nan 8.370 nan 0.000 0.499 90 S N -0.543 115.174 115.700 0.029 0.000 2.481 90 S HA -0.025 4.444 4.470 -0.002 0.000 0.231 90 S C 1.020 175.650 174.600 0.050 0.000 0.996 90 S CA 0.016 58.239 58.200 0.039 0.000 0.942 90 S CB -0.205 63.026 63.200 0.051 0.000 0.768 90 S HN 0.109 nan 8.310 nan 0.000 0.520 91 L N 3.061 124.288 121.223 0.007 0.000 2.399 91 L HA 0.343 4.682 4.340 -0.002 0.000 0.266 91 L C 0.615 177.445 176.870 -0.066 0.000 1.114 91 L CA -0.888 53.963 54.840 0.018 0.000 0.804 91 L CB 0.454 42.497 42.059 -0.026 0.000 1.146 91 L HN 0.395 nan 8.230 nan 0.000 0.451 92 D N 1.288 121.656 120.400 -0.052 0.000 2.371 92 D HA 0.052 4.691 4.640 -0.002 0.000 0.242 92 D C 0.759 176.967 176.300 -0.153 0.000 1.218 92 D CA -0.111 53.834 54.000 -0.093 0.000 0.945 92 D CB 1.408 42.150 40.800 -0.098 0.000 1.137 92 D HN 0.582 nan 8.370 nan 0.000 0.464 93 A N 0.925 123.670 122.820 -0.124 0.000 1.933 93 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 93 A C 2.342 179.837 177.584 -0.148 0.000 1.175 93 A CA 1.311 53.283 52.037 -0.109 0.000 0.628 93 A CB -0.763 18.218 19.000 -0.031 0.000 0.814 93 A HN 0.448 nan 8.150 nan 0.000 0.444 94 V N -0.107 119.662 119.914 -0.241 0.000 2.323 94 V HA -0.228 3.891 4.120 -0.002 0.000 0.244 94 V C 2.578 178.359 176.094 -0.520 0.000 1.041 94 V CA 2.091 64.098 62.300 -0.489 0.000 1.025 94 V CB -0.797 30.599 31.823 -0.712 0.000 0.656 94 V HN 0.520 nan 8.190 nan 0.000 0.451 95 R N -0.157 120.100 120.500 -0.406 0.000 2.120 95 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 95 R C 2.503 178.657 176.300 -0.243 0.000 1.123 95 R CA 1.154 57.048 56.100 -0.344 0.000 0.975 95 R CB -0.343 29.830 30.300 -0.211 0.000 0.866 95 R HN 0.488 nan 8.270 nan 0.000 0.446 96 R N -0.013 120.355 120.500 -0.220 0.000 2.105 96 R HA -0.136 4.202 4.340 -0.002 0.000 0.239 96 R C 2.345 178.622 176.300 -0.037 0.000 1.135 96 R CA 1.475 57.459 56.100 -0.193 0.000 0.967 96 R CB -0.487 29.557 30.300 -0.426 0.000 0.861 96 R HN 0.287 nan 8.270 nan 0.000 0.442 97 C N 0.090 119.318 119.300 -0.121 0.000 2.425 97 C HA -0.052 4.407 4.460 -0.002 0.000 0.277 97 C C 2.945 177.831 174.990 -0.173 0.000 1.280 97 C CA 0.692 59.667 59.018 -0.073 0.000 1.744 97 C CB -0.951 26.819 27.740 0.051 0.000 1.989 97 C HN 0.578 nan 8.230 nan 0.000 0.491 98 A N 0.560 123.133 122.820 -0.413 0.000 1.933 98 A HA 0.061 4.379 4.320 -0.002 0.000 0.218 98 A C 2.356 179.680 177.584 -0.433 0.000 1.175 98 A CA 2.033 53.666 52.037 -0.672 0.000 0.628 98 A CB -0.799 17.264 19.000 -1.562 0.000 0.814 98 A HN 0.567 nan 8.150 nan 0.000 0.444 99 A N -0.023 122.716 122.820 -0.134 0.000 1.877 99 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 99 A C 2.104 179.762 177.584 0.123 0.000 1.186 99 A CA 1.517 53.702 52.037 0.247 0.000 0.620 99 A CB -0.598 18.648 19.000 0.409 0.000 0.822 99 A HN 0.486 nan 8.150 nan 0.000 0.443 100 I N 0.064 120.692 120.570 0.098 0.000 2.226 100 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 100 I C 2.517 178.668 176.117 0.056 0.000 1.100 100 I CA 1.349 62.683 61.300 0.057 0.000 1.374 100 I CB -0.424 37.591 38.000 0.025 0.000 1.057 100 I HN 0.421 nan 8.210 nan 0.000 0.413 101 N N 0.986 119.694 118.700 0.013 0.000 2.043 101 N HA -0.275 4.464 4.740 -0.002 0.000 0.193 101 N C 1.910 177.485 175.510 0.109 0.000 1.037 101 N CA 1.804 54.881 53.050 0.044 0.000 0.851 101 N CB -0.165 38.334 38.487 0.020 0.000 1.027 101 N HN 0.433 nan 8.380 nan 0.000 0.422 102 Q N 0.156 119.973 119.800 0.028 0.000 2.084 102 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 102 Q C 2.083 178.002 176.000 -0.135 0.000 0.978 102 Q CA 1.391 57.110 55.803 -0.140 0.000 0.844 102 Q CB -0.091 28.449 28.738 -0.330 0.000 0.898 102 Q HN 0.232 nan 8.270 nan 0.000 0.426 103 V N 0.213 120.096 119.914 -0.051 0.000 2.427 103 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 103 V C 1.873 177.983 176.094 0.028 0.000 1.051 103 V CA 1.750 64.025 62.300 -0.042 0.000 1.048 103 V CB -0.521 31.280 31.823 -0.037 0.000 0.666 103 V HN 0.548 nan 8.190 nan 0.000 0.456 104 F N 0.619 120.546 119.950 -0.040 0.000 2.126 104 F HA -0.250 4.277 4.527 0.000 0.000 0.299 104 F C 2.483 178.296 175.800 0.022 0.000 1.096 104 F CA 2.573 60.575 58.000 0.003 0.000 1.255 104 F CB -0.113 38.909 39.000 0.037 0.000 0.997 104 F HN 0.236 nan 8.300 nan 0.000 0.479 105 Q N 0.089 120.053 119.800 0.274 0.000 2.062 105 Q HA -0.167 4.172 4.340 -0.002 0.000 0.196 105 Q C 1.990 178.033 176.000 0.072 0.000 0.967 105 Q CA 1.833 57.764 55.803 0.214 0.000 0.832 105 Q CB -0.048 28.849 28.738 0.266 0.000 0.899 105 Q HN 0.641 nan 8.270 nan 0.000 0.442 106 M N -2.439 117.150 119.600 -0.018 0.000 2.308 106 M HA 0.408 4.887 4.480 -0.002 0.000 0.269 106 M C 0.621 176.892 176.300 -0.048 0.000 1.040 106 M CA 0.447 55.726 55.300 -0.035 0.000 1.024 106 M CB 1.168 33.702 32.600 -0.110 0.000 1.465 106 M HN 0.097 nan 8.290 nan 0.000 0.517 107 G N 1.776 110.533 108.800 -0.071 0.000 2.846 107 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.660 107 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.660 107 G C -0.148 174.712 174.900 -0.066 0.000 1.464 107 G CA 0.082 45.137 45.100 -0.075 0.000 0.891 107 G HN 0.591 nan 8.290 nan 0.000 0.552 108 E N -0.408 119.758 120.200 -0.057 0.000 2.110 108 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 108 E C 2.731 179.319 176.600 -0.019 0.000 0.988 108 E CA 1.632 58.006 56.400 -0.042 0.000 0.804 108 E CB -0.176 29.499 29.700 -0.041 0.000 0.745 108 E HN 0.577 nan 8.360 nan 0.000 0.458 109 T N 0.348 114.893 114.554 -0.016 0.000 2.720 109 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 109 T C 1.947 176.666 174.700 0.032 0.000 1.037 109 T CA 1.311 63.414 62.100 0.005 0.000 1.144 109 T CB -0.576 68.291 68.868 -0.003 0.000 0.864 109 T HN 0.394 nan 8.240 nan 0.000 0.444 110 G N 0.736 109.551 108.800 0.025 0.000 2.422 110 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 110 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 110 G C 1.567 176.539 174.900 0.119 0.000 1.146 110 G CA 0.641 45.779 45.100 0.064 0.000 0.769 110 G HN 0.466 nan 8.290 nan 0.000 0.547 111 V N 1.273 121.202 119.914 0.024 0.000 3.217 111 V HA 0.072 4.191 4.120 -0.002 0.000 0.264 111 V C 3.058 179.262 176.094 0.183 0.000 1.135 111 V CA 1.105 63.423 62.300 0.030 0.000 1.142 111 V CB -0.205 31.552 31.823 -0.110 0.000 0.754 111 V HN 0.458 nan 8.190 nan 0.000 0.484 112 A N 0.960 123.856 122.820 0.127 0.000 1.978 112 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 112 A C 2.272 179.915 177.584 0.098 0.000 1.170 112 A CA 1.829 53.921 52.037 0.091 0.000 0.636 112 A CB -0.789 18.242 19.000 0.052 0.000 0.810 112 A HN 0.550 nan 8.150 nan 0.000 0.448 113 G N -2.530 106.345 108.800 0.125 0.000 2.920 113 G HA2 0.166 4.125 3.960 -0.002 0.000 0.208 113 G HA3 0.166 4.125 3.960 -0.002 0.000 0.208 113 G C 0.590 175.402 174.900 -0.146 0.000 1.159 113 G CA 0.131 45.216 45.100 -0.024 0.000 0.784 113 G HN 0.409 nan 8.290 nan 0.000 0.535 114 F N 1.099 121.038 119.950 -0.019 0.000 2.660 114 F HA 0.195 4.721 4.527 -0.002 0.000 0.297 114 F C 2.246 178.027 175.800 -0.032 0.000 1.132 114 F CA -0.107 57.877 58.000 -0.027 0.000 1.372 114 F CB -0.032 38.934 39.000 -0.058 0.000 1.003 114 F HN -0.043 nan 8.300 nan 0.000 0.524 115 T N -0.136 114.462 114.554 0.074 0.000 2.653 115 T HA -0.258 4.090 4.350 -0.002 0.000 0.268 115 T C 1.881 176.594 174.700 0.021 0.000 1.035 115 T CA 1.960 64.083 62.100 0.039 0.000 1.154 115 T CB -0.181 68.694 68.868 0.012 0.000 0.862 115 T HN 0.264 nan 8.240 nan 0.000 0.441 116 N N 0.980 119.680 118.700 0.000 0.000 2.188 116 N HA -0.006 4.733 4.740 -0.002 0.000 0.184 116 N C 2.173 177.686 175.510 0.005 0.000 1.018 116 N CA 0.967 54.012 53.050 -0.009 0.000 0.858 116 N CB -0.601 37.869 38.487 -0.027 0.000 0.989 116 N HN 0.302 nan 8.380 nan 0.000 0.426 117 S N 1.052 116.776 115.700 0.041 0.000 2.368 117 S HA -0.016 4.453 4.470 -0.002 0.000 0.225 117 S C 1.958 176.558 174.600 -0.000 0.000 1.030 117 S CA 0.600 58.832 58.200 0.053 0.000 0.999 117 S CB -0.237 63.072 63.200 0.181 0.000 0.844 117 S HN 0.109 nan 8.310 nan 0.000 0.459 118 L N 1.596 122.831 121.223 0.019 0.000 2.083 118 L HA 0.012 4.351 4.340 -0.002 0.000 0.209 118 L C 2.485 179.347 176.870 -0.012 0.000 1.083 118 L CA 1.459 56.295 54.840 -0.006 0.000 0.752 118 L CB -0.584 41.489 42.059 0.023 0.000 0.899 118 L HN 0.219 nan 8.230 nan 0.000 0.433 119 R N -0.600 119.892 120.500 -0.012 0.000 2.073 119 R HA -0.189 4.150 4.340 -0.002 0.000 0.234 119 R C 2.244 178.510 176.300 -0.057 0.000 1.134 119 R CA 1.740 57.823 56.100 -0.028 0.000 0.952 119 R CB -0.213 30.072 30.300 -0.025 0.000 0.850 119 R HN 0.278 nan 8.270 nan 0.000 0.433 120 M N 0.469 120.034 119.600 -0.058 0.000 2.159 120 M HA -0.169 4.310 4.480 -0.002 0.000 0.263 120 M C 2.247 178.461 176.300 -0.144 0.000 1.063 120 M CA 1.494 56.738 55.300 -0.093 0.000 1.110 120 M CB -0.188 32.378 32.600 -0.057 0.000 1.374 120 M HN 0.203 nan 8.290 nan 0.000 0.411 121 L N -0.324 120.853 121.223 -0.077 0.000 2.046 121 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 121 L C 2.662 179.485 176.870 -0.080 0.000 1.077 121 L CA 1.457 56.293 54.840 -0.007 0.000 0.747 121 L CB -0.646 41.437 42.059 0.039 0.000 0.896 121 L HN 0.392 nan 8.230 nan 0.000 0.432 122 Q N -0.058 119.707 119.800 -0.058 0.000 2.170 122 Q HA -0.238 4.101 4.340 -0.002 0.000 0.203 122 Q C 2.059 177.978 176.000 -0.135 0.000 0.976 122 Q CA 1.378 57.150 55.803 -0.052 0.000 0.858 122 Q CB 0.096 28.821 28.738 -0.021 0.000 0.907 122 Q HN 0.529 nan 8.270 nan 0.000 0.433 123 Q N -0.003 119.684 119.800 -0.189 0.000 2.472 123 Q HA -0.026 4.313 4.340 -0.002 0.000 0.208 123 Q C -0.316 175.439 176.000 -0.408 0.000 0.958 123 Q CA 0.432 56.098 55.803 -0.228 0.000 0.932 123 Q CB 0.315 28.944 28.738 -0.182 0.000 1.007 123 Q HN 0.217 nan 8.270 nan 0.000 0.508 124 K N 0.308 120.283 120.400 -0.709 0.000 3.129 124 K HA -0.203 4.116 4.320 -0.002 0.000 0.273 124 K C -0.709 175.085 176.600 -1.342 0.000 1.123 124 K CA 0.498 55.858 56.287 -1.545 0.000 0.800 124 K CB -1.285 30.658 32.500 -0.928 0.000 1.238 124 K HN 0.266 nan 8.250 nan 0.000 0.492 125 R N 0.303 120.343 120.500 -0.766 0.000 3.235 125 R HA 0.081 4.420 4.340 -0.002 0.000 0.232 125 R C 0.676 176.847 176.300 -0.216 0.000 1.475 125 R CA -0.235 55.623 56.100 -0.403 0.000 1.405 125 R CB -0.173 29.996 30.300 -0.217 0.000 1.266 125 R HN 0.301 nan 8.270 nan 0.000 0.650 126 W N 0.531 121.837 121.300 0.009 0.000 2.381 126 W HA -0.137 4.524 4.660 0.001 0.000 0.301 126 W C 1.264 177.799 176.519 0.026 0.000 1.205 126 W CA 0.267 57.626 57.345 0.023 0.000 1.285 126 W CB 0.089 29.569 29.460 0.032 0.000 1.133 126 W HN 0.380 nan 8.180 nan 0.000 0.521 127 D N 0.228 120.766 120.400 0.230 0.000 2.144 127 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 127 D C 1.770 178.126 176.300 0.092 0.000 0.978 127 D CA 1.355 55.441 54.000 0.142 0.000 0.833 127 D CB -0.405 40.453 40.800 0.097 0.000 0.961 127 D HN 0.241 nan 8.370 nan 0.000 0.470 128 E N 0.394 120.628 120.200 0.057 0.000 2.077 128 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 128 E C 2.092 178.716 176.600 0.040 0.000 0.989 128 E CA 0.991 57.407 56.400 0.026 0.000 0.800 128 E CB -0.062 29.632 29.700 -0.010 0.000 0.746 128 E HN 0.203 nan 8.360 nan 0.000 0.452 129 A N 1.501 124.358 122.820 0.061 0.000 1.883 129 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 129 A C 2.405 180.051 177.584 0.104 0.000 1.186 129 A CA 1.839 53.918 52.037 0.071 0.000 0.624 129 A CB -0.778 18.282 19.000 0.100 0.000 0.822 129 A HN 0.307 nan 8.150 nan 0.000 0.444 130 A N -0.673 122.234 122.820 0.144 0.000 1.902 130 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 130 A C 2.244 179.885 177.584 0.095 0.000 1.181 130 A CA 1.843 53.972 52.037 0.153 0.000 0.623 130 A CB -0.964 18.131 19.000 0.158 0.000 0.818 130 A HN 0.407 nan 8.150 nan 0.000 0.443 131 V N 1.060 121.008 119.914 0.057 0.000 2.343 131 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 131 V C 2.494 178.595 176.094 0.012 0.000 1.051 131 V CA 2.167 64.473 62.300 0.011 0.000 1.036 131 V CB -0.889 30.936 31.823 0.003 0.000 0.654 131 V HN 0.748 nan 8.190 nan 0.000 0.451 132 N N 0.057 118.781 118.700 0.039 0.000 2.188 132 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 132 N C 1.886 177.460 175.510 0.106 0.000 1.018 132 N CA 1.198 54.273 53.050 0.040 0.000 0.858 132 N CB -0.026 38.481 38.487 0.032 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.795 122.137 121.223 0.199 0.000 2.131 133 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 133 L C 2.427 179.558 176.870 0.435 0.000 1.092 133 L CA 1.190 56.290 54.840 0.433 0.000 0.759 133 L CB -0.303 42.036 42.059 0.466 0.000 0.903 133 L HN 0.168 nan 8.230 nan 0.000 0.435 134 A N -0.788 122.118 122.820 0.143 0.000 2.119 134 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 134 A C 1.286 178.799 177.584 -0.118 0.000 1.152 134 A CA 0.505 52.459 52.037 -0.138 0.000 0.708 134 A CB -0.199 18.497 19.000 -0.507 0.000 0.805 134 A HN 0.223 nan 8.150 nan 0.000 0.460 135 K N 1.974 122.367 120.400 -0.012 0.000 2.480 135 K HA 0.213 4.532 4.320 -0.002 0.000 0.241 135 K C -0.604 176.016 176.600 0.032 0.000 1.261 135 K CA 0.271 56.550 56.287 -0.013 0.000 1.193 135 K CB -0.292 32.187 32.500 -0.035 0.000 1.598 135 K HN 0.517 nan 8.250 nan 0.000 0.278 136 S N -1.126 114.656 115.700 0.136 0.000 2.547 136 S HA 0.255 4.724 4.470 -0.002 0.000 0.270 136 S C 0.536 175.298 174.600 0.270 0.000 1.150 136 S CA -1.152 57.166 58.200 0.197 0.000 0.850 136 S CB 1.998 65.453 63.200 0.426 0.000 1.118 136 S HN 0.487 nan 8.310 nan 0.000 0.461 137 R N 0.063 120.702 120.500 0.232 0.000 2.103 137 R HA -0.154 4.185 4.340 -0.002 0.000 0.242 137 R C 1.856 178.349 176.300 0.321 0.000 1.142 137 R CA 2.328 58.564 56.100 0.228 0.000 0.960 137 R CB -0.519 29.894 30.300 0.187 0.000 0.858 137 R HN 0.801 nan 8.270 nan 0.000 0.439 138 W N 0.732 122.176 121.300 0.240 0.000 2.301 138 W HA -0.334 4.325 4.660 -0.001 0.000 0.325 138 W C 1.936 178.574 176.519 0.199 0.000 1.250 138 W CA 2.057 59.546 57.345 0.240 0.000 1.261 138 W CB -1.184 28.490 29.460 0.357 0.000 1.157 138 W HN 0.217 nan 8.180 nan 0.000 0.473 139 Y N 1.561 121.863 120.300 0.003 0.000 2.070 139 Y HA -0.327 4.222 4.550 -0.003 0.000 0.280 139 Y C 2.304 178.120 175.900 -0.140 0.000 1.148 139 Y CA 2.940 60.881 58.100 -0.264 0.000 1.125 139 Y CB -1.160 37.241 38.460 -0.098 0.000 0.975 139 Y HN 0.092 nan 8.280 nan 0.000 0.492 140 N N -0.691 118.071 118.700 0.104 0.000 2.223 140 N HA -0.193 4.546 4.740 -0.002 0.000 0.185 140 N C 1.636 177.103 175.510 -0.071 0.000 1.016 140 N CA 1.270 54.341 53.050 0.036 0.000 0.863 140 N CB -0.066 38.499 38.487 0.130 0.000 0.983 140 N HN 0.427 nan 8.380 nan 0.000 0.429 141 Q N -0.390 119.386 119.800 -0.039 0.000 2.163 141 Q HA 0.035 4.374 4.340 -0.002 0.000 0.198 141 Q C 0.641 176.585 176.000 -0.093 0.000 0.954 141 Q CA 1.051 56.835 55.803 -0.032 0.000 0.851 141 Q CB 0.080 28.844 28.738 0.042 0.000 0.928 141 Q HN 0.421 nan 8.270 nan 0.000 0.459 142 T N -1.668 112.782 114.554 -0.174 0.000 3.466 142 T HA 0.291 4.640 4.350 -0.002 0.000 0.297 142 T C -2.298 172.142 174.700 -0.433 0.000 1.640 142 T CA -1.581 60.389 62.100 -0.215 0.000 1.631 142 T CB 1.320 70.136 68.868 -0.087 0.000 0.928 142 T HN -0.095 nan 8.240 nan 0.000 0.688 143 P HA -0.032 nan 4.420 nan 0.000 0.217 143 P C 0.809 177.799 177.300 -0.516 0.000 1.151 143 P CA 0.997 63.586 63.100 -0.852 0.000 0.828 143 P CB 0.338 31.570 31.700 -0.781 0.000 0.788 144 D N -0.346 119.872 120.400 -0.303 0.000 2.117 144 D HA -0.130 4.509 4.640 -0.002 0.000 0.198 144 D C 2.221 178.418 176.300 -0.173 0.000 0.982 144 D CA 0.904 54.787 54.000 -0.195 0.000 0.828 144 D CB -0.480 40.239 40.800 -0.134 0.000 0.967 144 D HN 0.173 nan 8.370 nan 0.000 0.464 145 R N 0.779 121.185 120.500 -0.157 0.000 2.066 145 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 145 R C 2.115 178.353 176.300 -0.102 0.000 1.131 145 R CA 1.342 57.399 56.100 -0.071 0.000 0.955 145 R CB -0.148 30.165 30.300 0.021 0.000 0.851 145 R HN 0.071 nan 8.270 nan 0.000 0.432 146 A N 1.496 124.097 122.820 -0.364 0.000 1.940 146 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 146 A C 2.109 179.558 177.584 -0.226 0.000 1.176 146 A CA 1.644 53.281 52.037 -0.667 0.000 0.631 146 A CB -0.516 17.653 19.000 -1.385 0.000 0.814 146 A HN 0.400 nan 8.150 nan 0.000 0.446 147 K N -0.448 119.872 120.400 -0.133 0.000 2.063 147 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 147 K C 2.313 178.919 176.600 0.010 0.000 1.048 147 K CA 1.513 57.812 56.287 0.018 0.000 0.928 147 K CB -0.172 32.330 32.500 0.003 0.000 0.713 147 K HN 0.472 nan 8.250 nan 0.000 0.442 148 R N -0.045 120.424 120.500 -0.052 0.000 2.066 148 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 148 R C 2.316 178.685 176.300 0.114 0.000 1.131 148 R CA 1.396 57.434 56.100 -0.103 0.000 0.955 148 R CB -0.308 29.759 30.300 -0.387 0.000 0.851 148 R HN 0.063 nan 8.270 nan 0.000 0.432 149 V N 1.430 121.478 119.914 0.222 0.000 2.358 149 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 149 V C 2.267 178.529 176.094 0.280 0.000 1.047 149 V CA 1.625 64.100 62.300 0.292 0.000 1.035 149 V CB -0.369 31.749 31.823 0.491 0.000 0.658 149 V HN 0.265 nan 8.190 nan 0.000 0.452 150 I N -0.032 120.754 120.570 0.360 0.000 2.226 150 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 150 I C 2.543 178.808 176.117 0.247 0.000 1.100 150 I CA 1.787 63.328 61.300 0.401 0.000 1.374 150 I CB -0.632 37.554 38.000 0.311 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N 0.122 114.759 114.554 0.138 0.000 2.759 151 T HA -0.167 4.182 4.350 -0.002 0.000 0.269 151 T C 1.881 176.591 174.700 0.016 0.000 1.042 151 T CA 2.020 64.162 62.100 0.069 0.000 1.140 151 T CB -0.320 68.568 68.868 0.034 0.000 0.864 151 T HN 0.406 nan 8.240 nan 0.000 0.455 152 T N 1.420 115.973 114.554 -0.002 0.000 2.746 152 T HA -0.005 4.344 4.350 -0.002 0.000 0.267 152 T C 1.617 176.172 174.700 -0.242 0.000 1.039 152 T CA 1.032 63.025 62.100 -0.178 0.000 1.142 152 T CB -0.580 68.155 68.868 -0.221 0.000 0.866 152 T HN 0.390 nan 8.240 nan 0.000 0.444 153 F N 1.014 120.910 119.950 -0.090 0.000 2.171 153 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 153 F C 2.818 178.494 175.800 -0.207 0.000 1.090 153 F CA 0.846 58.774 58.000 -0.120 0.000 1.293 153 F CB -0.088 38.948 39.000 0.060 0.000 1.013 153 F HN -0.032 nan 8.300 nan 0.000 0.486 154 R N 0.098 120.658 120.500 0.101 0.000 2.090 154 R HA -0.127 4.211 4.340 -0.002 0.000 0.228 154 R C 2.062 178.262 176.300 -0.167 0.000 1.110 154 R CA 1.917 58.052 56.100 0.058 0.000 0.973 154 R CB -0.268 30.096 30.300 0.108 0.000 0.869 154 R HN 0.349 nan 8.270 nan 0.000 0.440 155 T N -4.785 109.641 114.554 -0.213 0.000 2.990 155 T HA 0.197 4.546 4.350 -0.002 0.000 0.249 155 T C 1.250 175.739 174.700 -0.351 0.000 1.039 155 T CA 0.457 62.416 62.100 -0.234 0.000 1.036 155 T CB 0.705 69.496 68.868 -0.127 0.000 0.994 155 T HN 0.329 nan 8.240 nan 0.000 0.489 156 G N 2.109 110.643 108.800 -0.443 0.000 2.225 156 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.267 156 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.267 156 G C 0.227 174.879 174.900 -0.413 0.000 1.024 156 G CA 0.878 45.696 45.100 -0.470 0.000 0.784 156 G HN 1.254 nan 8.290 nan 0.000 0.507 157 T N -4.712 109.622 114.554 -0.365 0.000 2.910 157 T HA 0.590 4.939 4.350 -0.002 0.000 0.287 157 T C 0.386 174.891 174.700 -0.324 0.000 1.050 157 T CA -0.616 61.309 62.100 -0.291 0.000 1.011 157 T CB 1.398 70.206 68.868 -0.100 0.000 1.195 157 T HN 0.286 nan 8.240 nan 0.000 0.540 158 W N 0.283 121.587 121.300 0.006 0.000 3.325 158 W HA 0.259 4.917 4.660 -0.004 0.000 0.370 158 W C 0.782 177.358 176.519 0.096 0.000 1.169 158 W CA -0.588 56.797 57.345 0.065 0.000 1.874 158 W CB 0.074 29.556 29.460 0.037 0.000 1.076 158 W HN 0.744 nan 8.180 nan 0.000 0.684 159 D N 0.834 121.356 120.400 0.204 0.000 2.158 159 D HA -0.212 4.426 4.640 -0.002 0.000 0.197 159 D C 2.214 178.578 176.300 0.106 0.000 0.995 159 D CA 1.673 55.750 54.000 0.128 0.000 0.846 159 D CB -0.412 40.422 40.800 0.057 0.000 0.941 159 D HN 0.183 nan 8.370 nan 0.000 0.456 160 A N -1.112 121.769 122.820 0.102 0.000 2.167 160 A HA -0.070 4.249 4.320 -0.002 0.000 0.214 160 A C 1.173 178.615 177.584 -0.237 0.000 1.151 160 A CA 0.720 52.711 52.037 -0.077 0.000 0.735 160 A CB -0.323 18.587 19.000 -0.151 0.000 0.802 160 A HN 0.287 nan 8.150 nan 0.000 0.467 161 Y N -1.778 118.601 120.300 0.133 0.000 2.467 161 Y HA 0.220 4.769 4.550 -0.002 0.000 0.259 161 Y C 1.969 177.898 175.900 0.048 0.000 1.084 161 Y CA 0.427 58.586 58.100 0.100 0.000 1.275 161 Y CB 0.328 38.876 38.460 0.146 0.000 1.208 161 Y HN 0.158 nan 8.280 nan 0.000 0.511 162 K N 1.850 122.373 120.400 0.206 0.000 2.211 162 K HA -0.104 4.215 4.320 -0.002 0.000 0.203 162 K C 0.427 177.063 176.600 0.060 0.000 1.050 162 K CA 0.831 57.183 56.287 0.108 0.000 0.945 162 K CB -0.245 32.322 32.500 0.112 0.000 0.732 162 K HN 0.510 nan 8.250 nan 0.000 0.451 163 N N 0.000 118.729 118.700 0.048 0.000 1.763 163 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 163 N CA 0.000 53.060 53.050 0.016 0.000 0.885 163 N CB 0.000 38.488 38.487 0.001 0.000 1.341 163 N HN 0.000 nan 8.380 nan 0.000 0.667